Excited-state energy and geometry changes during the [1,7]H-shift reaction of cycloheptatriene

被引：10

作者：

Bornemann, C ^{[1
]}

Klessinger, M ^{[1
]}

机构：

[1] Univ Munster, Inst Organ Chem, D-48149 Munster, Germany

来源：

ORGANIC LETTERS | 1999年 / 1卷 / 12期

关键词：

D O I：

10.1021/ol990997e

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

[GRAPHICS] The minimum energy path of the photochemical [1,7]H-shift reaction of 1,3,5-cycloheptatriene from the Franck-Condon region in the spectroscopic S-2 state to the S-2/S-1 conical intersection has been determined. These data together with previous results(1) were used to create a video, which visualizes the complete course of the excited state reaction by displaying all energy and geometry changes that occur along the reaction coordinate.

引用

页码：1889 / 1891

页数：3

共 11 条

[1]

BERBORG AP, 1967, J CHEM SOC CHEM COMM, P1210

[2] PARAMETRIZATION OF A HEITLER-LONDON VALENCE BOND HAMILTONIAN FROM COMPLETE-ACTIVE-SPACE SELF-CONSISTENT-FIELD COMPUTATIONS - AN APPLICATION TO CHEMICAL-REACTIVITY [J].

BERNARDI, F ;

OLIVUCCI, M ;

MCDOUALL, JJW ;

ROBB, MA .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (10) :6365-6375

[3]

Frisch M. J., 2004, GAUSSIAN 03

[4]

FRISCH MJ, 1996, GAUSSIAN 95 DEV VERS

[5] Force fields for ''ultrafast'' photochemistry: The S-2 (1B(u))->S-1(2A(g))->S-0 (1A(g)) reaction path for all-trans-hexa-1,3,5-triene [J].

Garavelli, M ;

Celani, P ;

Bernardi, F ;

Robb, MA ;

Olivucci, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (47) :11487-11494

[6] REACTION-PATH FOLLOWING IN MASS-WEIGHTED INTERNAL COORDINATES [J].

GONZALEZ, C ;

SCHLEGEL, HB .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (14) :5523-5527

[7] AN IMPROVED ALGORITHM FOR REACTION-PATH FOLLOWING [J].

GONZALEZ, C ;

SCHLEGEL, HB .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (04) :2154-2161

[8]

HERTWIG A, 1999, IN PRESS PHYS CHEM C

[9]

Steuhl HM, 1999, CHEM-EUR J, V5, P2404, DOI 10.1002/(SICI)1521-3765(19990802)5:8<2404::AID-CHEM2404>3.0.CO

[10]

2-#

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